GENERAL INFO

Title: 000072260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 F 2 N 2 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -957.950206085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7785 -1.2097 -3.4093 5.9934

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6458 -101.9878 -95.5038 17.4970 10.3899 5.4909

JOB |

Energies

Energy Value Units
SCF Done: -957.950103070 Eh
Zero-point correction 0.194407 Eh
Thermal correction to Energy 0.209817 Eh
Thermal correction to Enthalpy 0.210761 Eh
Thermal correction to Gibbs Free Energy 0.150872 Eh
Sum of electronic and zero-point Energies -957.755697 Eh
Sum of electronic and thermal Energies -957.740286 Eh
Sum of electronic and thermal Enthalpies -957.739342 Eh
Sum of electronic and thermal Free Energies -957.799231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5717 1.4477 3.5955 5.9936

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4229 -99.3647 -94.2060 -12.8248 -10.6221 5.9663

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